N-[(2-fluorophenyl)methyl]-2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]acetamide

• ChemBase编号: 410994
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C1(=O)N(CCN(C1C)CC(=O)NCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)CC(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C18H26FN3O2/c1-13(2)11-22-9-8-21(14(3)18(22)24)12-17(23)20-10-15-6-4-5-7-16(15)19/h4-7,13-14H,8-12H2,1-3H3,(H,20,23)
• InChIKey: ZYPHLXZKODKZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]acetamide
• 别名: N-(2-fluorobenzyl)-2-(4-isobutyl-2-methyl-3-oxopiperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.812781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6031302
• LogD (pH = 7.4): 1.7104416
• Log P: 1.7119966
• 摩尔折射率: 91.5899 cm^3
• 极化性: 35.31131 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6